Table 2.
Total NOE restraints | 283 | |
Intraresidue | 87 | |
Sequential | 102 | |
Medium (1 < |i − j| < 5) | 94 | |
Long (|i − j| ≥ 5) | 0 | |
Energies (kcal/mol) | ||
Overall | 21.82 ± 0.70 | |
Bonds | 0.83 ± 0.06 | |
Angles | 12.27 ± 0.29 | |
Impropers | 0.61 ± 0.10 | |
Vdw | 3.48 ± 0.48 | |
NOE | 4.63 ± 0.46 | |
RMSD from experimental restraints | ||
NOE distance restraints (Å) | 0.0148 ± 0.0007 | |
RMSD from ideal covalent geometry | ||
Bonds (Å) | 0.0011 ± 0.0001 | |
Angles (°) | 0.251 ± 0.003 | |
Impropers | 0.108 ± 0.008 | |
Ramachandran analysis | ||
Residues in most favored regions | 89.6% | |
Residues in additionally allowed regions | 8.2% | |
Residues in generously allowed regions | 1.6% | |
Residues in disallowed regions | 0.6% | |
RMSD relative to the mean structure (Å) | Backbone | All non-H |
Residues 5–36 | 1.91 ± 0.53 | 2.97 ± 1.05 |
Residues 5–22 | 0.66 ± 0.23 | 1.24 ± 0.22 |
Residues 23–36 | 0.64 ± 0.20 | 1.37 ± 0.22 |